6-Hydroxybenzo[d]thiazole-2-carbonitrile

Introduction

CAS No. :	939-69-5	MDL No. :	MFCD00296905
Formula :	C8H4N2OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SQAVNBZDECKYOT-UHFFFAOYSA-N
M.W :	176.20	Pubchem ID :	9881912
Synonyms :		Chemical Name :	6-Hydroxybenzo[d]thiazole-2-carbonitrile

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.36
TPSA :	85.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	1.68

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.21 mg/ml ; 0.00119 mol/l
Class :	Soluble
Log S (Ali) :	-3.71
Solubility :	0.0347 mg/ml ; 0.000197 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.586 mg/ml ; 0.00333 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H302-H319	Packing Group:
GHS Pictogram:

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